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EC number: 214-049-2 | CAS number: 1074-95-9
- Life Cycle description
- Uses advised against
- Endpoint summary
- Appearance / physical state / colour
- Melting point / freezing point
- Boiling point
- Density
- Particle size distribution (Granulometry)
- Vapour pressure
- Partition coefficient
- Water solubility
- Solubility in organic solvents / fat solubility
- Surface tension
- Flash point
- Auto flammability
- Flammability
- Explosiveness
- Oxidising properties
- Oxidation reduction potential
- Stability in organic solvents and identity of relevant degradation products
- Storage stability and reactivity towards container material
- Stability: thermal, sunlight, metals
- pH
- Dissociation constant
- Viscosity
- Additional physico-chemical information
- Additional physico-chemical properties of nanomaterials
- Nanomaterial agglomeration / aggregation
- Nanomaterial crystalline phase
- Nanomaterial crystallite and grain size
- Nanomaterial aspect ratio / shape
- Nanomaterial specific surface area
- Nanomaterial Zeta potential
- Nanomaterial surface chemistry
- Nanomaterial dustiness
- Nanomaterial porosity
- Nanomaterial pour density
- Nanomaterial photocatalytic activity
- Nanomaterial radical formation potential
- Nanomaterial catalytic activity
- Endpoint summary
- Stability
- Biodegradation
- Bioaccumulation
- Transport and distribution
- Environmental data
- Additional information on environmental fate and behaviour
- Ecotoxicological Summary
- Aquatic toxicity
- Endpoint summary
- Short-term toxicity to fish
- Long-term toxicity to fish
- Short-term toxicity to aquatic invertebrates
- Long-term toxicity to aquatic invertebrates
- Toxicity to aquatic algae and cyanobacteria
- Toxicity to aquatic plants other than algae
- Toxicity to microorganisms
- Endocrine disrupter testing in aquatic vertebrates – in vivo
- Toxicity to other aquatic organisms
- Sediment toxicity
- Terrestrial toxicity
- Biological effects monitoring
- Biotransformation and kinetics
- Additional ecotoxological information
- Toxicological Summary
- Toxicokinetics, metabolism and distribution
- Acute Toxicity
- Irritation / corrosion
- Sensitisation
- Repeated dose toxicity
- Genetic toxicity
- Carcinogenicity
- Toxicity to reproduction
- Specific investigations
- Exposure related observations in humans
- Toxic effects on livestock and pets
- Additional toxicological data
Biodegradation in water: screening tests
Administrative data
Link to relevant study record(s)
- Endpoint:
- biodegradation in water: ready biodegradability
- Type of information:
- (Q)SAR
- Adequacy of study:
- weight of evidence
- Reliability:
- 2 (reliable with restrictions)
- Rationale for reliability incl. deficiencies:
- results derived from a valid (Q)SAR model and falling into its applicability domain, with limited documentation / justification
- Justification for type of information:
- The supporting QMRF report has been attached
- Qualifier:
- according to guideline
- Guideline:
- OECD Guideline 301 B (Ready Biodegradability: CO2 Evolution Test)
- Principles of method if other than guideline:
- The data is predicted using the OECD QSAR toolbox version 3.4 with logKow as the primary descriptor.
- GLP compliance:
- not specified
- Specific details on test material used for the study:
- - Name of the test material: 2-isopropyl-5-methylcyclohexanone
- Molecular formula: C10H18O
- Molecular weight: 154.2512 g/mol
- Substance type: Organic
- Physical state: Liquid - Oxygen conditions:
- aerobic
- Inoculum or test system:
- activated sludge (adaptation not specified)
- Duration of test (contact time):
- 28 d
- Parameter followed for biodegradation estimation:
- CO2 evolution
- Key result
- Parameter:
- % degradation (CO2 evolution)
- Value:
- 31.6
- Sampling time:
- 28 d
- Remarks on result:
- other: Other details not known
- Details on results:
- Test substance undergoes 31.60% degradation by CO2 evolution parameter in 28 days
- Validity criteria fulfilled:
- not specified
- Interpretation of results:
- not readily biodegradable
- Conclusions:
- The test chemical 2-isopropyl-5-methylcyclohexanone was estimated to be not readily biodegradable in water.
- Executive summary:
Biodegradability of 2 -isopropyl-5 -methylcyclohexanone is predicted using QSAR toolbox version 3.4. Test substance undergoes 31.60% degradation by CO2 evolution parameter in 28 days. Thus, based on percentage degradation, the test chemical 2-isopropyl-5-methylcyclohexanone was estimated to be not readily biodegradable in water.
Reference
The
prediction was based on dataset comprised from the following
descriptors: "CO2 evolution"
Estimation method: Takes average value from the 5 nearest neighbours
Domain logical expression:Result: In Domain
((((((((("a"
and ("b"
and (
not "c")
)
)
and ("d"
and (
not "e")
)
)
and "f" )
and "g" )
and "h" )
and ("i"
and (
not "j")
)
)
and ("k"
and (
not "l")
)
)
and "m" )
and ("n"
and "o" )
)
Domain
logical expression index: "a"
Referential
boundary: The
target chemical should be classified as Neutral Organics by US-EPA New
Chemical Categories
Domain
logical expression index: "b"
Referential
boundary: The
target chemical should be classified as No alert found by DNA binding by
OASIS v.1.4
Domain
logical expression index: "c"
Referential
boundary: The
target chemical should be classified as AN2 OR AN2 >> Nucleophilic
addition reaction with cycloisomerization OR AN2 >> Nucleophilic
addition reaction with cycloisomerization >> Hydrazine Derivatives OR
AN2 >> Schiff base formation by aldehyde formed after metabolic
activation OR AN2 >> Schiff base formation by aldehyde formed after
metabolic activation >> Geminal Polyhaloalkane Derivatives OR
Non-covalent interaction OR Non-covalent interaction >> DNA
intercalation OR Non-covalent interaction >> DNA intercalation >>
Acridone, Thioxanthone, Xanthone and Phenazine Derivatives OR
Non-covalent interaction >> DNA intercalation >> DNA Intercalators with
Carboxamide and Aminoalkylamine Side Chain OR Radical OR Radical >>
Generation of ROS by glutathione depletion (indirect) OR Radical >>
Generation of ROS by glutathione depletion (indirect) >> Haloalkanes
Containing Heteroatom OR Radical >> Radical mechanism via ROS formation
(indirect) OR Radical >> Radical mechanism via ROS formation (indirect)
>> Acridone, Thioxanthone, Xanthone and Phenazine Derivatives OR Radical
>> Radical mechanism via ROS formation (indirect) >> Geminal
Polyhaloalkane Derivatives OR Radical >> Radical mechanism via ROS
formation (indirect) >> Hydrazine Derivatives OR SN1 OR SN1 >> Carbenium
ion formation OR SN1 >> Carbenium ion formation >> Alpha-Haloethers OR
SN2 OR SN2 >> Acylation involving a leaving group after metabolic
activation OR SN2 >> Acylation involving a leaving group after metabolic
activation >> Geminal Polyhaloalkane Derivatives OR SN2 >> Alkylation,
nucleophilic substitution at sp3-carbon atom OR SN2 >> Alkylation,
nucleophilic substitution at sp3-carbon atom >> Haloalkanes Containing
Heteroatom OR SN2 >> Alkylation, nucleophilic substitution at sp3-carbon
atom >> Sulfonates and Sulfates OR SN2 >> Direct nucleophilic attack on
diazonium cation OR SN2 >> Direct nucleophilic attack on diazonium
cation >> Hydrazine Derivatives OR SN2 >> Nucleophilic substitution at
sp3 Carbon atom OR SN2 >> Nucleophilic substitution at sp3 Carbon atom
>> Haloalkanes Containing Heteroatom OR SN2 >> Nucleophilic substitution
at sp3 carbon atom after thiol (glutathione) conjugation OR SN2 >>
Nucleophilic substitution at sp3 carbon atom after thiol (glutathione)
conjugation >> Geminal Polyhaloalkane Derivatives OR SN2 >> SN2 at
sp3-carbon atom OR SN2 >> SN2 at sp3-carbon atom >> Alpha-Haloethers by
DNA binding by OASIS v.1.4
Domain
logical expression index: "d"
Referential
boundary: The
target chemical should be classified as No alert found by DNA binding by
OECD
Domain
logical expression index: "e"
Referential
boundary: The
target chemical should be classified as Michael addition OR Michael
addition >> P450 Mediated Activation to Quinones and Quinone-type
Chemicals OR Michael addition >> P450 Mediated Activation to Quinones
and Quinone-type Chemicals >> Arenes OR SN1 OR SN1 >> Nitrenium Ion
formation OR SN1 >> Nitrenium Ion formation >> Aromatic azo OR SN1 >>
Nitrenium Ion formation >> Aromatic nitro OR SN1 >> Nitrenium Ion
formation >> Tertiary aromatic amine by DNA binding by OECD
Domain
logical expression index: "f"
Referential
boundary: The
target chemical should be classified as days - weeks by Biodeg primary
(Biowin 4) ONLY
Domain
logical expression index: "g"
Referential
boundary: The
target chemical should be classified as Does NOT Biodegrade Fast by
Biodeg probability (Biowin 5) ONLY
Domain
logical expression index: "h"
Referential
boundary: The
target chemical should be classified as Bioavailable by Lipinski Rule
Oasis ONLY
Domain
logical expression index: "i"
Referential
boundary: The
target chemical should be classified as Non-Metals by Groups of elements
Domain
logical expression index: "j"
Referential
boundary: The
target chemical should be classified as Halogens OR Metalloids by Groups
of elements
Domain
logical expression index: "k"
Referential
boundary: The
target chemical should be classified as Group 14 - Carbon C AND Group 16
- Oxygen O by Chemical elements
Domain
logical expression index: "l"
Referential
boundary: The
target chemical should be classified as Group 15 - Nitrogen N by
Chemical elements
Domain
logical expression index: "m"
Referential
boundary: The
target chemical should be classified as Basesurface narcotics by Acute
aquatic toxicity MOA by OASIS ONLY
Domain
logical expression index: "n"
Parametric
boundary:The
target chemical should have a value of Molecular weight which is >= 148
Da
Domain
logical expression index: "o"
Parametric
boundary:The
target chemical should have a value of Molecular weight which is <= 196
Da
Description of key information
Biodegradability of 2 -isopropyl-5 -methylcyclohexanone (CAS no. 1074-95-9) is predicted using OECD QSAR toolbox version 3.4 (2017). Test substance undergoes 31.60% degradation by CO2 evolution parameter in 28 days. Thus, based on percentage degradation, the test chemical 2 -isopropyl-5 -methylcyclohexanone was estimated to be not readily biodegradable in water.
Key value for chemical safety assessment
- Biodegradation in water:
- under test conditions no biodegradation observed
Additional information
Various predicted data for the target compound 2-isopropyl-5-methylcyclohexanone (CAS No. 1074-95-9) and 3 supporting studies (1 study from authoritative database and 2 studies from secondary source) for its closest read across substance with logKow as the primary descriptor were reviewed for the biodegradation end point which are summarized as below:
In a prediction done by SSS (2017) by using QSAR toolbox version 3.4 with log Kow as the primary descriptor, percentagebiodegradability of test chemical 2 -isopropyl-5 -methylcyclohexanone (CAS no. 1074-95-9) was estimated. Test substance undergoes 31.60% degradation by CO2 evolution parameter in 28 days. Thus, based on percentage degradation, the test chemical 2-isopropyl-5-methylcyclohexanone was estimated to be not readily biodegradable in water.
In another prediction using the Estimation Programs Interface Suite (EPI suite, 2017), the biodegradation potential of the test compound 2 -isopropyl-5 -methylcyclohexano ne (CAS no. 1074 -95 -9) in the presence of mixed populations of environmental microorganisms was estimated. The biodegradability of the substance was calculated using seven different models such as Linear Model, Non-Linear Model, Ultimate Biodegradation Timeframe, Primary Biodegradation Timeframe, MITI LInear Model, MITI Non-Linear Model and Anaerobic Model (called as Biowin 1-7, respectively) of the BIOWIN v4.10 software. The results indicate that 2 -isopropyl-5 -methylcyclohexanone is expected to be not readily biodegradable.
Biodegradation study was conducted for 20 days for evaluating the percentage biodegradability of read across substance Dipropylene glycol monomethyl ether (CAS no. 34590-94-8) (HSDB, 2016). The percentage degradation of read across substance was determined to 0, 0 and 31% degradation by ThOD parameter in 5, 10 and 20 days, respectively. Thus, based on percentage degradation, Dipropylene glycol monomethyl ether was considered to be not readily biodegradable in nature.
Another weight of evidence study of biodegradation was conducted for 28 days for evaluating the percentage biodegradability of read across substance Dipropylene glycol monomethyl ether (CAS no. 34590-94-8) (OECD SIDS, 2001). Initial test substance conc. used in the study was10 mg/l, respectively. The percentage degradation of read across substance was determined to be 34% degradation in 28 days. At a concentration of 20 mg/l degradation was <10% after 28 days. Thus, based on percentage degradation, Dipropylene glycol monomethyl ether was considered to be not readily biodegradable in nature.
In addition to the above weight of evidence studies, another biodegradation study of read across substance Dipropylene glycol monobutyl ether (CAS no. 29911-28-2) from secondary source (OECD SIDS, 2003), was carried out for 28 days for evaluating the percentage biodegradability of read across substance Dipropylene glycol monobutyl ether. The study was performed according to OECD Guideline 301 D (Ready Biodegradability: Closed Bottle Test). Initial test substance conc. used in the study was 0, 1.86, or 9.29 mg/l, respectively. Domestic sewage was used as a test inoculum collected from a local municipal sewage treatment facility. To test for its ready biodegradability potential, read across chemical was incubated for 28 days in continuously agitated closed bottles in the dark at two concentrations with inoculum (secondary effluent) collected from a local municipal sewage treatment facility. The incubation temperature of the water was 19.7-20.0°C, pH ranged from 7.2 to 7.4, hardness was not reported, and the concentration of inoculum was one droplet per liter of test solution. Oxygen concentration was the measured variable. Degradation of read across chemical was monitored by assessing the dissipation of oxygen in the test solution over time (i.e., measuring dissolved oxygen content with an oxygen electrode at various time points). Oxygen content was measured (in duplicate bottles) on days 0, 5, 15, and 28. Degradation was calculated by dividing the biochemical oxygen demand (BOD) expressed as mg O2 per mg DPnB, by the theoretical oxygen demand (ThOD).The percentage degradation of read across substance was determined to be 0% by %ThOD parameter in 28 days. Thus, based on percentage degradation, Dipropylene glycol monobutyl ether was considered to be not readily biodegradable in water.
On the basis of above results for target chemical 2-isopropyl-5-methylcyclohexanone (study 1, 2 from OECD QSAR toolbox 3.4 and EPI suite) and for its read across substance (study 3 from authoritative database HSDB and study 4 and 5 from secondary source), it can be concluded that the test substance 2 -isopropyl-5 -methylcyclohexanone can be expected to be not readily biodegradable in nature.
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